(2S,5R,12S,16S)-5-Benzyl-2,16-Diisopropyl-4,13,13-Trimethyl-12-(4-Pentyn-1-Yl)-1,11-Dioxa-4,7,15-Triazacycloheptadecane-3,6,10,14,17-Pentone

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Properties Simple | Detailed

Formula C33H47N3O7
IUPAC Name (2s,5r,12s,16s)-5-benzyl-2,16-diisopropyl-4,13,13-trimethyl-12-pent-4-ynyl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone
Molecular Mass 597.742 g·mol−1
Heat of Formation -1250.1 ± 16.7 kJ·mol−1
Dipole Moment 4.69 ± 1.08 D
Volume 715.55 Å 3
Surface Area 485.9 Å 2
HOMO Energy -9.37 ± 0.55 eV
LUMO Energy 0.23 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,12s,16s)-2,16-diisopropyl-4,13,13-trimethyl-12-pent-4-ynyl-5-(phenylmethyl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone
  • (2s,5r,12s,16s)-4,13,13-trimethyl-12-pent-4-ynyl-5-(phenylmethyl)-2,16-di(propan-2-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone
  • (2s,5r,12s,16s)-5-(benzyl)-2,16-diisopropyl-4,13,13-trimethyl-12-pent-4-ynyl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone
InChIKey UJLAUQGSVXILEB-KNZVSNRJSA-N
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